C105H135Cl5F12IN19O15 — CID 157427869
(3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol;(3R)-1-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one;tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-hydroxypyrrolidine-2-carboxylate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-oxopyrrolidine-2-carboxylate;tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate;1-chloro-3-iodo-5-(trifluoromethyl)benzene;methane (PubChem CID 157427869) has the molecular formula C105H135Cl5F12IN19O15 and a molecular weight of 2435.50 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol;(3R)-1-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one;tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-hydroxypyrrolidine-2-carboxylate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-oxopyrrolidine-2-carboxylate;tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate;1-chloro-3-iodo-5-(trifluoromethyl)benzene;methane.
| Compound Name | (3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol;(3R)-1-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one;tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-hydroxypyrrolidine-2-carboxylate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-oxopyrrolidine-2-carboxylate;tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate;1-chloro-3-iodo-5-(trifluoromethyl)benzene;methane |
|---|---|
| PubChem CID | 157427869 |
| Molecular Formula | C105H135Cl5F12IN19O15 |
| Molecular Weight | 2435.50 g/mol |
| Exact Mass | 2431.77 |
| IUPAC Name | (3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol;(3R)-1-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one;tert-butyl (2R)-6-[(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-hydroxypiperidin-3-yl]-2-[3-chloro-5-(trifluoromethyl)anilino]hexanoate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-hydroxypyrrolidine-2-carboxylate;tert-butyl (2R)-1-(3-chloro-5-methylphenyl)-5-oxopyrrolidine-2-carboxylate;tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate;1-chloro-3-iodo-5-(trifluoromethyl)benzene;methane |
| SMILES | C.CC(C)(C)OC(=O)[C@@H](CCCC[C@H]1CN(c2ncnc(N)c2F)CC[C@@H]1O)Nc1cc(Cl)cc(C(F)(F)F)c1.CC(C)(C)OC(=O)[C@H]1CCC(=O)N1.Cc1cc(Cl)cc(N2C(=O)CC[C@@H]2C(=O)OC(C)(C)C)c1.Cc1cc(Cl)cc(N2C(O)CC[C@@H]2C(=O)OC(C)(C)C)c1.FC(F)(F)c1cc(Cl)cc(I)c1.Nc1ncnc(N2CC[C@H](O)[C@@H](N)C2)c1F.Nc1ncnc(N2CC[C@H](O)[C@@H](N3CCC[C@@H](Nc4cc(Cl)cc(C(F)(F)F)c4)C3=O)C2)c1F |
| InChI | InChI=1S/C26H34ClF4N5O3.C21H23ClF4N6O2.C16H22ClNO3.C16H20ClNO3.C9H14FN5O.C9H15NO3.C7H3ClF3I.CH4/c1-25(2,3)39-24(38)19(35-18-11-16(26(29,30)31)10-17(27)12-18)7-5-4-6-15-13-36(9-8-20(15)37)23-21(28)22(32)33-14-34-23;22-12-6-11(21(24,25)26)7-13(8-12)30-14-2-1-4-32(20(14)34)15-9-31(5-3-16(15)33)19-17(23)18(27)28-10-29-19;2*1-10-7-11(17)9-12(8-10)18-13(5-6-14(18)19)15(20)21-16(2,3)4;10-7-8(12)13-4-14-9(7)15-2-1-6(16)5(11)3-15;1-9(2,3)13-8(12)6-4-5-7(11)10-6;8-5-1-4(7(9,10)11)2-6(12)3-5;/h10-12,14-15,19-20,35,37H,4-9,13H2,1-3H3,(H2,32,33,34);6-8,10,14-16,30,33H,1-5,9H2,(H2,27,28,29);7-9,13-14,19H,5-6H2,1-4H3;7-9,13H,5-6H2,1-4H3;4-6,16H,1-3,11H2,(H2,12,13,14);6H,4-5H2,1-3H3,(H,10,11);1-3H;1H4/t15-,19+,20-;14-,15+,16+;13-,14?;13-;5-,6-;6-;;/m011101../s1 |
| InChIKey | BQEFKQUTGJZDCU-XLIYDREQSA-N |
| XLogP | 19.42 |
| TPSA | 474.28 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2435.50 |
| LogP ≤ 5 | 19.42 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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